REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3a7t_1_A DATA FIRST_RESID 19 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.100 176.117 -0.029 0.000 1.063 19 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 19 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 20 V N 4.073 123.985 119.914 -0.003 0.000 2.427 20 V HA 0.691 4.863 4.120 0.086 0.000 0.286 20 V C 1.154 177.252 176.094 0.007 0.000 1.034 20 V CA 0.522 62.819 62.300 -0.005 0.000 0.893 20 V CB 1.289 33.114 31.823 0.004 0.000 0.982 20 V HN 1.145 nan 8.190 nan 0.000 0.452 21 G N 3.476 112.275 108.800 -0.001 0.000 2.160 21 G HA2 -0.148 3.863 3.960 0.086 0.000 0.251 21 G HA3 -0.148 3.863 3.960 0.086 0.000 0.251 21 G C 0.472 175.388 174.900 0.026 0.000 1.008 21 G CA 0.295 45.395 45.100 -0.000 0.000 0.724 21 G HN 1.290 nan 8.290 nan 0.000 0.514 22 G N -0.670 108.149 108.800 0.032 0.000 2.782 22 G HA2 0.877 4.889 3.960 0.086 0.000 0.201 22 G HA3 0.877 4.889 3.960 0.086 0.000 0.201 22 G C -0.321 174.665 174.900 0.142 0.000 1.374 22 G CA -0.387 44.757 45.100 0.072 0.000 1.039 22 G HN 1.375 nan 8.290 nan 0.000 0.576 23 Y N -3.234 117.045 120.300 -0.034 0.000 2.597 23 Y HA 0.658 5.261 4.550 0.090 0.000 0.340 23 Y C -0.277 175.595 175.900 -0.047 0.000 1.097 23 Y CA -1.296 56.783 58.100 -0.035 0.000 1.037 23 Y CB 0.735 39.178 38.460 -0.029 0.000 1.305 23 Y HN 0.404 nan 8.280 nan 0.000 0.463 24 T N 1.806 116.387 114.554 0.046 0.000 2.817 24 T HA 0.052 4.453 4.350 0.086 0.000 0.295 24 T C 0.817 175.499 174.700 -0.030 0.000 0.958 24 T CA -0.158 61.918 62.100 -0.040 0.000 1.157 24 T CB 0.251 69.132 68.868 0.022 0.000 0.898 24 T HN 0.912 nan 8.240 nan 0.000 0.536 25 c N 2.821 121.304 118.600 -0.196 0.000 2.429 25 c HA 0.307 4.929 4.570 0.086 0.000 0.277 25 c C 1.703 175.791 174.090 -0.004 0.000 1.262 25 c CA 0.509 56.743 56.329 -0.158 0.000 1.733 25 c CB -1.635 40.728 42.510 -0.245 0.000 2.010 25 c HN 1.250 nan 8.230 nan 0.000 0.483 26 G N -0.621 108.167 108.800 -0.020 0.000 2.911 26 G HA2 0.389 4.401 3.960 0.086 0.000 0.686 26 G HA3 0.389 4.401 3.960 0.086 0.000 0.686 26 G C -0.444 174.448 174.900 -0.013 0.000 1.136 26 G CA -0.483 44.620 45.100 0.005 0.000 0.764 26 G HN 1.068 nan 8.290 nan 0.000 0.626 27 A N 1.627 124.450 122.820 0.006 0.000 2.545 27 A HA 0.515 4.887 4.320 0.086 0.000 0.253 27 A C 1.382 178.968 177.584 0.003 0.000 1.074 27 A CA 1.253 53.299 52.037 0.014 0.000 0.760 27 A CB -0.568 18.449 19.000 0.028 0.000 1.005 27 A HN 2.220 nan 8.150 nan 0.000 0.506 28 N N 0.339 119.038 118.700 -0.003 0.000 2.741 28 N HA -0.233 4.558 4.740 0.086 0.000 0.251 28 N C 0.757 176.243 175.510 -0.040 0.000 1.112 28 N CA 1.305 54.345 53.050 -0.016 0.000 0.750 28 N CB -1.694 36.797 38.487 0.005 0.000 1.119 28 N HN 0.968 nan 8.380 nan 0.000 0.561 29 T N -4.238 110.281 114.554 -0.057 0.000 3.113 29 T HA 0.192 4.593 4.350 0.086 0.000 0.256 29 T C 0.568 175.203 174.700 -0.109 0.000 1.131 29 T CA 0.457 62.526 62.100 -0.052 0.000 1.074 29 T CB 0.411 69.265 68.868 -0.022 0.000 0.944 29 T HN 0.063 nan 8.240 nan 0.000 0.516 30 V N 3.617 123.404 119.914 -0.213 0.000 2.271 30 V HA 0.309 4.480 4.120 0.086 0.000 0.259 30 V C -1.677 174.090 176.094 -0.545 0.000 1.030 30 V CA -1.618 60.403 62.300 -0.465 0.000 0.957 30 V CB 1.098 32.620 31.823 -0.500 0.000 1.186 30 V HN 0.198 nan 8.190 nan 0.000 0.471 31 P HA -0.108 nan 4.420 nan 0.000 0.230 31 P C 0.998 178.256 177.300 -0.070 0.000 1.158 31 P CA 0.971 63.992 63.100 -0.131 0.000 0.769 31 P CB 0.067 31.764 31.700 -0.005 0.000 0.807 32 Y N -1.230 119.096 120.300 0.043 0.000 2.511 32 Y HA 0.354 4.957 4.550 0.088 0.000 0.279 32 Y C 1.159 177.098 175.900 0.066 0.000 1.157 32 Y CA -1.029 57.103 58.100 0.053 0.000 1.300 32 Y CB -1.319 37.168 38.460 0.045 0.000 1.052 32 Y HN -0.149 nan 8.280 nan 0.000 0.529 33 Q N 2.845 122.520 119.800 -0.207 0.000 2.286 33 Q HA 0.387 4.778 4.340 0.086 0.000 0.267 33 Q C -0.454 175.635 176.000 0.149 0.000 1.028 33 Q CA -0.449 55.336 55.803 -0.030 0.000 0.901 33 Q CB 1.119 29.725 28.738 -0.219 0.000 1.183 33 Q HN 0.361 nan 8.270 nan 0.000 0.392 34 V N 1.341 121.385 119.914 0.216 0.000 2.919 34 V HA 0.808 4.980 4.120 0.086 0.000 0.316 34 V C -0.587 175.692 176.094 0.307 0.000 1.077 34 V CA -0.704 61.730 62.300 0.223 0.000 0.977 34 V CB 2.013 33.910 31.823 0.125 0.000 1.039 34 V HN 0.737 nan 8.190 nan 0.000 0.441 35 S N 3.699 119.487 115.700 0.146 0.000 2.437 35 S HA 0.682 5.203 4.470 0.086 0.000 0.305 35 S C -0.611 173.895 174.600 -0.158 0.000 1.109 35 S CA -0.753 57.454 58.200 0.012 0.000 1.099 35 S CB 0.448 63.438 63.200 -0.350 0.000 1.004 35 S HN 0.778 nan 8.310 nan 0.000 0.475 36 L N 5.232 126.240 121.223 -0.358 0.000 2.276 36 L HA 0.508 4.900 4.340 0.086 0.000 0.286 36 L C 0.421 176.892 176.870 -0.664 0.000 1.061 36 L CA -0.627 53.871 54.840 -0.570 0.000 0.807 36 L CB 0.831 42.351 42.059 -0.897 0.000 1.177 36 L HN 0.626 nan 8.230 nan 0.000 0.429 37 N N 1.630 120.147 118.700 -0.306 0.000 2.346 37 N HA 0.259 5.051 4.740 0.086 0.000 0.289 37 N C -0.624 174.805 175.510 -0.134 0.000 1.027 37 N CA -0.266 52.648 53.050 -0.226 0.000 0.864 37 N CB 2.157 40.450 38.487 -0.323 0.000 1.370 37 N HN 0.592 nan 8.380 nan 0.000 0.481 38 S N 1.451 116.965 115.700 -0.309 0.000 2.558 38 S HA 0.434 4.955 4.470 0.086 0.000 0.238 38 S C 0.902 175.090 174.600 -0.686 0.000 1.183 38 S CA 0.127 58.043 58.200 -0.474 0.000 1.185 38 S CB -0.082 62.768 63.200 -0.584 0.000 1.003 38 S HN 0.920 nan 8.310 nan 0.000 0.478 39 G N 0.685 109.206 108.800 -0.465 0.000 2.213 39 G HA2 -0.155 3.857 3.960 0.086 0.000 0.226 39 G HA3 -0.155 3.857 3.960 0.086 0.000 0.226 39 G C -0.214 174.626 174.900 -0.101 0.000 0.992 39 G CA 0.259 45.213 45.100 -0.243 0.000 0.632 39 G HN 1.410 nan 8.290 nan 0.000 0.511 40 Y N -2.504 117.772 120.300 -0.040 0.000 2.620 40 Y HA 0.671 5.274 4.550 0.088 0.000 0.331 40 Y C -0.334 175.572 175.900 0.010 0.000 1.173 40 Y CA -1.419 56.663 58.100 -0.031 0.000 1.076 40 Y CB 0.057 38.500 38.460 -0.028 0.000 1.336 40 Y HN 0.436 nan 8.280 nan 0.000 0.459 41 H N 2.516 121.597 119.070 0.018 0.000 2.964 41 H HA 0.244 4.847 4.556 0.078 0.000 0.328 41 H C -0.018 175.423 175.328 0.188 0.000 1.030 41 H CA 0.740 56.747 56.048 -0.068 0.000 1.445 41 H CB 0.499 30.154 29.762 -0.178 0.000 1.449 41 H HN 0.681 nan 8.280 nan 0.000 0.581 42 F N 0.985 120.591 119.950 -0.573 0.000 2.880 42 F HA 0.435 5.023 4.527 0.101 0.000 0.346 42 F C -0.636 174.934 175.800 -0.384 0.000 1.054 42 F CA -0.726 57.090 58.000 -0.306 0.000 1.151 42 F CB 0.011 38.989 39.000 -0.037 0.000 1.066 42 F HN 0.484 nan 8.300 nan 0.000 0.566 43 c N 0.714 118.610 118.600 -1.173 0.000 3.307 43 c HA 0.728 5.350 4.570 0.086 0.000 0.333 43 c C 0.655 174.548 174.090 -0.328 0.000 1.291 43 c CA -0.605 55.377 56.329 -0.579 0.000 1.273 43 c CB 1.105 43.306 42.510 -0.513 0.000 1.580 43 c HN 0.717 nan 8.230 nan 0.000 0.481 44 G N 0.225 109.045 108.800 0.034 0.000 2.535 44 G HA2 0.784 4.796 3.960 0.086 0.000 0.303 44 G HA3 0.784 4.796 3.960 0.086 0.000 0.303 44 G C -0.137 174.795 174.900 0.053 0.000 1.237 44 G CA 0.301 45.501 45.100 0.167 0.000 0.986 44 G HN 1.456 nan 8.290 nan 0.000 0.494 45 G N -1.908 106.959 108.800 0.111 0.000 2.559 45 G HA2 0.520 4.532 3.960 0.086 0.000 0.291 45 G HA3 0.520 4.532 3.960 0.086 0.000 0.291 45 G C -1.370 173.623 174.900 0.154 0.000 1.424 45 G CA -0.332 44.826 45.100 0.097 0.000 0.786 45 G HN 0.873 nan 8.290 nan 0.000 0.485 46 S N -0.474 115.321 115.700 0.158 0.000 2.561 46 S HA 0.503 5.024 4.470 0.086 0.000 0.303 46 S C -0.738 173.968 174.600 0.177 0.000 1.110 46 S CA -0.494 57.832 58.200 0.209 0.000 1.034 46 S CB 1.685 64.989 63.200 0.173 0.000 1.010 46 S HN 0.733 nan 8.310 nan 0.000 0.482 47 L N 4.932 126.276 121.223 0.202 0.000 2.361 47 L HA 0.417 4.808 4.340 0.086 0.000 0.278 47 L C 0.608 177.567 176.870 0.148 0.000 1.113 47 L CA 0.333 55.273 54.840 0.167 0.000 0.849 47 L CB 0.101 42.256 42.059 0.161 0.000 1.155 47 L HN 0.820 nan 8.230 nan 0.000 0.452 48 I N 0.836 121.490 120.570 0.139 0.000 4.187 48 I HA 0.432 4.654 4.170 0.086 0.000 0.326 48 I C -0.071 176.105 176.117 0.099 0.000 1.302 48 I CA -0.189 61.170 61.300 0.098 0.000 1.196 48 I CB 0.043 38.088 38.000 0.075 0.000 1.095 48 I HN 0.672 nan 8.210 nan 0.000 0.411 49 N N -0.029 118.756 118.700 0.143 0.000 3.308 49 N HA 0.110 4.902 4.740 0.086 0.000 0.276 49 N C 0.496 176.086 175.510 0.134 0.000 1.533 49 N CA -0.038 53.091 53.050 0.131 0.000 0.878 49 N CB 0.529 39.098 38.487 0.135 0.000 1.566 49 N HN -0.093 nan 8.380 nan 0.000 0.546 50 S N -1.365 114.399 115.700 0.107 0.000 2.440 50 S HA -0.184 4.337 4.470 0.086 0.000 0.238 50 S C 0.712 175.343 174.600 0.050 0.000 1.010 50 S CA 1.287 59.531 58.200 0.073 0.000 0.972 50 S CB -0.527 62.706 63.200 0.054 0.000 0.774 50 S HN 0.634 nan 8.310 nan 0.000 0.501 51 Q N -1.366 118.480 119.800 0.076 0.000 2.189 51 Q HA 0.294 4.686 4.340 0.086 0.000 0.223 51 Q C -1.118 174.712 176.000 -0.282 0.000 0.828 51 Q CA -0.217 55.529 55.803 -0.096 0.000 0.967 51 Q CB 0.620 29.276 28.738 -0.136 0.000 1.139 51 Q HN 0.622 nan 8.270 nan 0.000 0.497 52 W N 0.305 121.609 121.300 0.006 0.000 2.915 52 W HA 0.550 5.256 4.660 0.077 0.000 0.337 52 W C -0.914 175.615 176.519 0.016 0.000 1.102 52 W CA -0.642 56.704 57.345 0.000 0.000 1.224 52 W CB 1.527 30.974 29.460 -0.022 0.000 1.416 52 W HN -0.359 nan 8.180 nan 0.000 0.503 53 V N 3.247 123.323 119.914 0.271 0.000 2.604 53 V HA 0.534 4.706 4.120 0.086 0.000 0.305 53 V C -0.619 175.595 176.094 0.200 0.000 1.043 53 V CA -1.121 61.291 62.300 0.187 0.000 0.888 53 V CB 1.838 33.727 31.823 0.110 0.000 0.995 53 V HN 0.282 nan 8.190 nan 0.000 0.429 54 V N 3.527 123.536 119.914 0.158 0.000 2.427 54 V HA 0.708 4.880 4.120 0.086 0.000 0.286 54 V C 0.211 176.371 176.094 0.110 0.000 1.034 54 V CA 0.226 62.611 62.300 0.142 0.000 0.893 54 V CB 1.617 33.516 31.823 0.127 0.000 0.982 54 V HN 0.972 nan 8.190 nan 0.000 0.452 55 S N 2.988 118.741 115.700 0.089 0.000 2.903 55 S HA 0.875 5.396 4.470 0.086 0.000 0.314 55 S C -0.488 174.107 174.600 -0.008 0.000 1.177 55 S CA 0.045 58.266 58.200 0.035 0.000 0.859 55 S CB 1.737 64.942 63.200 0.008 0.000 1.265 55 S HN 1.078 nan 8.310 nan 0.000 0.584 56 A N 0.647 123.413 122.820 -0.089 0.000 2.327 56 A HA 0.717 5.089 4.320 0.086 0.000 0.283 56 A C 1.221 178.665 177.584 -0.234 0.000 1.127 56 A CA 0.187 52.123 52.037 -0.169 0.000 0.810 56 A CB 0.255 19.080 19.000 -0.291 0.000 1.066 56 A HN 1.322 nan 8.150 nan 0.000 0.492 57 A N 1.183 123.801 122.820 -0.338 0.000 1.978 57 A HA -0.178 4.193 4.320 0.086 0.000 0.220 57 A C 1.757 179.093 177.584 -0.413 0.000 1.170 57 A CA 1.817 53.519 52.037 -0.558 0.000 0.636 57 A CB -1.011 17.167 19.000 -1.370 0.000 0.810 57 A HN 1.099 nan 8.150 nan 0.000 0.448 58 H N -2.048 116.877 119.070 -0.241 0.000 2.561 58 H HA -0.018 4.592 4.556 0.090 0.000 0.278 58 H C 1.326 176.720 175.328 0.110 0.000 1.014 58 H CA 1.216 57.295 56.048 0.051 0.000 1.211 58 H CB -0.628 29.226 29.762 0.154 0.000 1.365 58 H HN 0.413 nan 8.280 nan 0.000 0.594 59 c N 0.928 119.405 118.600 -0.205 0.000 2.626 59 c HA 0.051 4.672 4.570 0.086 0.000 0.266 59 c C 0.892 175.074 174.090 0.153 0.000 1.317 59 c CA -0.664 55.678 56.329 0.022 0.000 1.716 59 c CB -2.081 40.400 42.510 -0.048 0.000 1.819 59 c HN 0.584 nan 8.230 nan 0.000 0.578 60 Y N 4.271 124.580 120.300 0.015 0.000 2.717 60 Y HA 0.307 4.908 4.550 0.085 0.000 0.330 60 Y C 0.446 176.345 175.900 -0.002 0.000 1.217 60 Y CA 0.473 58.588 58.100 0.024 0.000 1.506 60 Y CB -0.044 38.420 38.460 0.006 0.000 1.268 60 Y HN 0.512 nan 8.280 nan 0.000 0.561 61 K N 2.540 122.272 120.400 -1.114 0.000 2.615 61 K HA 0.612 4.983 4.320 0.086 0.000 0.291 61 K C -1.313 174.781 176.600 -0.844 0.000 1.017 61 K CA -0.717 54.886 56.287 -1.140 0.000 0.882 61 K CB 0.678 32.763 32.500 -0.692 0.000 1.522 61 K HN 0.558 nan 8.250 nan 0.000 0.412 62 S N -0.692 114.696 115.700 -0.521 0.000 2.652 62 S HA 0.592 5.114 4.470 0.086 0.000 0.270 62 S C 0.854 175.333 174.600 -0.201 0.000 1.243 62 S CA 0.011 58.067 58.200 -0.239 0.000 0.999 62 S CB 0.777 63.913 63.200 -0.107 0.000 0.973 62 S HN 1.680 nan 8.310 nan 0.000 0.544 63 G N 0.481 109.208 108.800 -0.122 0.000 2.256 63 G HA2 -0.201 3.811 3.960 0.086 0.000 0.272 63 G HA3 -0.201 3.811 3.960 0.086 0.000 0.272 63 G C -0.217 174.616 174.900 -0.111 0.000 1.076 63 G CA -0.010 45.023 45.100 -0.112 0.000 0.882 63 G HN 0.782 nan 8.290 nan 0.000 0.497 64 I N 0.121 120.648 120.570 -0.072 0.000 2.395 64 I HA 0.290 4.512 4.170 0.086 0.000 0.289 64 I C 0.685 176.770 176.117 -0.053 0.000 1.023 64 I CA -0.234 61.055 61.300 -0.018 0.000 1.350 64 I CB 1.533 39.556 38.000 0.040 0.000 1.409 64 I HN 0.288 nan 8.210 nan 0.000 0.507 65 Q N 5.726 125.476 119.800 -0.083 0.000 2.307 65 Q HA 0.427 4.819 4.340 0.086 0.000 0.262 65 Q C -1.413 174.509 176.000 -0.129 0.000 0.961 65 Q CA -0.707 55.029 55.803 -0.112 0.000 0.882 65 Q CB 2.014 30.651 28.738 -0.168 0.000 1.264 65 Q HN 0.478 nan 8.270 nan 0.000 0.446 66 V N 5.148 125.013 119.914 -0.082 0.000 2.461 66 V HA 0.348 4.519 4.120 0.086 0.000 0.275 66 V C -0.078 175.998 176.094 -0.031 0.000 1.047 66 V CA -0.201 62.061 62.300 -0.063 0.000 0.955 66 V CB 1.093 32.901 31.823 -0.025 0.000 0.988 66 V HN 0.718 nan 8.190 nan 0.000 0.471 67 R N 5.759 126.228 120.500 -0.051 0.000 2.288 67 R HA 0.618 5.009 4.340 0.086 0.000 0.326 67 R C -1.052 175.317 176.300 0.115 0.000 0.959 67 R CA -0.497 55.631 56.100 0.047 0.000 0.834 67 R CB 1.250 31.446 30.300 -0.174 0.000 1.157 67 R HN 0.588 nan 8.270 nan 0.000 0.470 68 L N 0.559 121.885 121.223 0.172 0.000 2.352 68 L HA 0.536 4.927 4.340 0.086 0.000 0.269 68 L C 1.266 178.213 176.870 0.129 0.000 1.034 68 L CA -0.626 54.294 54.840 0.133 0.000 0.806 68 L CB 1.439 43.557 42.059 0.098 0.000 1.244 68 L HN 0.896 nan 8.230 nan 0.000 0.447 69 G N 0.169 109.034 108.800 0.108 0.000 2.179 69 G HA2 -0.203 3.808 3.960 0.086 0.000 0.257 69 G HA3 -0.203 3.808 3.960 0.086 0.000 0.257 69 G C 0.121 175.089 174.900 0.114 0.000 1.010 69 G CA -0.174 44.975 45.100 0.083 0.000 0.736 69 G HN 0.585 nan 8.290 nan 0.000 0.513 70 E N -0.312 119.998 120.200 0.183 0.000 2.313 70 E HA 0.395 4.797 4.350 0.086 0.000 0.276 70 E C 0.740 177.536 176.600 0.326 0.000 1.031 70 E CA -0.091 56.438 56.400 0.213 0.000 0.857 70 E CB 1.693 31.458 29.700 0.108 0.000 1.040 70 E HN 0.338 nan 8.360 nan 0.000 0.408 71 D N 1.176 121.729 120.400 0.254 0.000 3.061 71 D HA -0.065 4.627 4.640 0.086 0.000 0.243 71 D C 0.024 176.535 176.300 0.351 0.000 1.572 71 D CA -0.080 54.096 54.000 0.294 0.000 1.269 71 D CB 0.225 41.110 40.800 0.141 0.000 1.023 71 D HN 0.230 nan 8.370 nan 0.000 0.280 72 N N 1.165 119.975 118.700 0.183 0.000 2.416 72 N HA 0.037 4.828 4.740 0.086 0.000 0.265 72 N C 1.153 176.675 175.510 0.020 0.000 1.195 72 N CA -0.001 53.124 53.050 0.126 0.000 0.943 72 N CB 0.455 38.991 38.487 0.082 0.000 1.115 72 N HN 0.426 nan 8.380 nan 0.000 0.481 73 I N 0.578 121.071 120.570 -0.129 0.000 3.176 73 I HA 0.009 4.231 4.170 0.086 0.000 0.275 73 I C 0.493 176.523 176.117 -0.146 0.000 1.298 73 I CA 0.778 61.894 61.300 -0.305 0.000 1.445 73 I CB -0.191 37.367 38.000 -0.736 0.000 1.075 73 I HN 0.328 nan 8.210 nan 0.000 0.482 74 N N 0.023 118.687 118.700 -0.061 0.000 2.205 74 N HA 0.272 5.063 4.740 0.086 0.000 0.201 74 N C -0.748 174.768 175.510 0.011 0.000 1.128 74 N CA -0.136 52.902 53.050 -0.021 0.000 0.867 74 N CB 1.269 39.752 38.487 -0.006 0.000 0.996 74 N HN 0.094 nan 8.380 nan 0.000 0.503 75 V N 1.344 121.272 119.914 0.023 0.000 2.686 75 V HA 0.264 4.436 4.120 0.086 0.000 0.306 75 V C -0.251 175.871 176.094 0.046 0.000 1.065 75 V CA -0.911 61.409 62.300 0.034 0.000 0.894 75 V CB 2.253 34.094 31.823 0.031 0.000 1.004 75 V HN -0.264 nan 8.190 nan 0.000 0.424 76 V N 4.358 124.298 119.914 0.043 0.000 2.415 76 V HA 0.206 4.377 4.120 0.086 0.000 0.267 76 V C 0.955 177.051 176.094 0.004 0.000 1.042 76 V CA 0.264 62.578 62.300 0.024 0.000 1.000 76 V CB 0.583 32.407 31.823 0.001 0.000 1.015 76 V HN 1.034 nan 8.190 nan 0.000 0.478 77 E N 3.402 123.603 120.200 0.003 0.000 2.473 77 E HA 0.298 4.699 4.350 0.086 0.000 0.204 77 E C 1.569 178.162 176.600 -0.011 0.000 0.994 77 E CA 0.630 57.033 56.400 0.004 0.000 0.945 77 E CB 0.863 30.577 29.700 0.023 0.000 0.990 77 E HN 1.004 nan 8.360 nan 0.000 0.493 78 G N 1.332 110.112 108.800 -0.034 0.000 2.260 78 G HA2 -0.160 3.852 3.960 0.086 0.000 0.179 78 G HA3 -0.160 3.852 3.960 0.086 0.000 0.179 78 G C 0.575 175.445 174.900 -0.050 0.000 1.002 78 G CA -0.218 44.855 45.100 -0.045 0.000 0.677 78 G HN 0.106 nan 8.290 nan 0.000 0.486 79 N N 0.682 119.358 118.700 -0.040 0.000 2.177 79 N HA 0.181 4.973 4.740 0.086 0.000 0.218 79 N C 0.020 175.503 175.510 -0.045 0.000 1.182 79 N CA 0.105 53.136 53.050 -0.033 0.000 0.882 79 N CB 0.803 39.288 38.487 -0.004 0.000 1.052 79 N HN 0.509 nan 8.380 nan 0.000 0.519 80 E N 1.189 121.331 120.200 -0.096 0.000 2.398 80 E HA 0.134 4.535 4.350 0.086 0.000 0.263 80 E C -0.156 176.329 176.600 -0.193 0.000 1.046 80 E CA 0.472 56.791 56.400 -0.136 0.000 0.908 80 E CB 0.749 30.259 29.700 -0.317 0.000 0.963 80 E HN 0.071 nan 8.360 nan 0.000 0.431 81 Q N 1.789 121.544 119.800 -0.074 0.000 2.310 81 Q HA 0.371 4.763 4.340 0.086 0.000 0.270 81 Q C -1.214 174.880 176.000 0.156 0.000 1.025 81 Q CA -0.651 55.120 55.803 -0.053 0.000 0.772 81 Q CB 1.224 29.963 28.738 0.001 0.000 1.253 81 Q HN 0.362 nan 8.270 nan 0.000 0.450 82 F N 3.374 123.306 119.950 -0.030 0.000 2.404 82 F HA 0.542 5.103 4.527 0.057 0.000 0.354 82 F C 0.047 175.823 175.800 -0.040 0.000 1.122 82 F CA -1.265 56.712 58.000 -0.040 0.000 1.080 82 F CB 0.616 39.589 39.000 -0.044 0.000 1.131 82 F HN 0.333 nan 8.300 nan 0.000 0.471 83 I N 2.071 122.722 120.570 0.136 0.000 2.512 83 I HA 0.230 4.452 4.170 0.086 0.000 0.287 83 I C -0.156 175.961 176.117 -0.000 0.000 1.069 83 I CA -0.586 60.742 61.300 0.046 0.000 1.056 83 I CB 2.071 40.080 38.000 0.016 0.000 1.229 83 I HN 0.327 nan 8.210 nan 0.000 0.429 84 S N 3.777 119.468 115.700 -0.015 0.000 2.572 84 S HA 0.401 4.922 4.470 0.086 0.000 0.279 84 S C 0.421 174.987 174.600 -0.058 0.000 1.341 84 S CA -0.620 57.556 58.200 -0.039 0.000 1.043 84 S CB 1.073 64.252 63.200 -0.036 0.000 0.887 84 S HN 0.691 nan 8.310 nan 0.000 0.516 85 A N 2.083 124.866 122.820 -0.062 0.000 2.440 85 A HA 0.386 4.757 4.320 0.086 0.000 0.251 85 A C 1.260 178.797 177.584 -0.078 0.000 1.089 85 A CA -0.221 51.770 52.037 -0.078 0.000 0.779 85 A CB 0.117 19.086 19.000 -0.051 0.000 1.022 85 A HN 0.915 nan 8.150 nan 0.000 0.492 86 S N 1.207 116.838 115.700 -0.114 0.000 2.470 86 S HA 0.185 4.706 4.470 0.086 0.000 0.222 86 S C 0.519 175.078 174.600 -0.067 0.000 1.024 86 S CA 0.685 58.830 58.200 -0.093 0.000 0.931 86 S CB -0.063 63.066 63.200 -0.118 0.000 0.791 86 S HN 0.834 nan 8.310 nan 0.000 0.513 87 K N 0.328 120.678 120.400 -0.083 0.000 2.557 87 K HA 0.498 4.870 4.320 0.086 0.000 0.261 87 K C -1.873 174.743 176.600 0.026 0.000 0.932 87 K CA -0.357 55.921 56.287 -0.016 0.000 0.829 87 K CB 1.914 34.403 32.500 -0.018 0.000 1.358 87 K HN 0.084 nan 8.250 nan 0.000 0.430 88 S N 3.094 118.863 115.700 0.115 0.000 2.503 88 S HA 0.615 5.136 4.470 0.086 0.000 0.301 88 S C -0.718 173.997 174.600 0.191 0.000 1.087 88 S CA -0.720 57.589 58.200 0.183 0.000 1.042 88 S CB 0.885 64.245 63.200 0.267 0.000 1.043 88 S HN 0.480 nan 8.310 nan 0.000 0.489 89 I N 2.564 123.274 120.570 0.233 0.000 2.448 89 I HA 0.299 4.520 4.170 0.086 0.000 0.281 89 I C -0.648 175.631 176.117 0.271 0.000 1.027 89 I CA -0.710 60.730 61.300 0.233 0.000 1.111 89 I CB 1.538 39.694 38.000 0.260 0.000 1.236 89 I HN 0.252 nan 8.210 nan 0.000 0.452 90 V N 5.131 125.128 119.914 0.138 0.000 2.686 90 V HA 0.055 4.227 4.120 0.086 0.000 0.295 90 V C 0.800 176.963 176.094 0.115 0.000 1.055 90 V CA -0.326 62.021 62.300 0.079 0.000 1.050 90 V CB 0.813 32.599 31.823 -0.062 0.000 0.984 90 V HN 0.611 nan 8.190 nan 0.000 0.482 91 H N 7.709 126.711 119.070 -0.114 0.000 3.115 91 H HA -0.009 4.598 4.556 0.084 0.000 0.324 91 H C -1.405 173.821 175.328 -0.171 0.000 1.007 91 H CA -0.800 54.992 56.048 -0.428 0.000 1.385 91 H CB 1.458 30.834 29.762 -0.643 0.000 1.351 91 H HN 0.421 nan 8.280 nan 0.000 0.592 92 P HA -0.108 nan 4.420 nan 0.000 0.218 92 P C 0.650 177.963 177.300 0.022 0.000 1.146 92 P CA 1.121 64.122 63.100 -0.164 0.000 0.813 92 P CB 0.365 31.931 31.700 -0.224 0.000 0.778 93 S N -2.255 113.590 115.700 0.241 0.000 2.575 93 S HA 0.095 4.617 4.470 0.086 0.000 0.237 93 S C 0.176 174.877 174.600 0.167 0.000 0.975 93 S CA -0.601 57.719 58.200 0.199 0.000 0.960 93 S CB -0.760 62.557 63.200 0.195 0.000 0.822 93 S HN 0.088 nan 8.310 nan 0.000 0.472 94 Y N 4.070 124.404 120.300 0.058 0.000 2.632 94 Y HA 0.206 4.810 4.550 0.091 0.000 0.329 94 Y C 0.143 176.033 175.900 -0.018 0.000 1.174 94 Y CA -0.475 57.618 58.100 -0.011 0.000 1.469 94 Y CB 0.144 38.600 38.460 -0.008 0.000 1.242 94 Y HN 0.081 nan 8.280 nan 0.000 0.540 95 N N 3.794 122.156 118.700 -0.563 0.000 2.476 95 N HA 0.069 4.861 4.740 0.086 0.000 0.257 95 N C 0.278 175.244 175.510 -0.906 0.000 0.970 95 N CA 0.291 52.982 53.050 -0.597 0.000 0.938 95 N CB 1.364 39.679 38.487 -0.286 0.000 1.144 95 N HN 0.774 nan 8.380 nan 0.000 0.500 96 S N 3.130 118.282 115.700 -0.912 0.000 2.481 96 S HA -0.034 4.488 4.470 0.086 0.000 0.231 96 S C 1.143 175.561 174.600 -0.302 0.000 0.996 96 S CA 0.482 58.321 58.200 -0.602 0.000 0.942 96 S CB 0.058 63.109 63.200 -0.249 0.000 0.768 96 S HN 0.503 nan 8.310 nan 0.000 0.520 97 N N 2.119 120.649 118.700 -0.284 0.000 2.207 97 N HA -0.031 4.761 4.740 0.086 0.000 0.182 97 N C 1.949 177.297 175.510 -0.269 0.000 1.020 97 N CA 2.034 54.950 53.050 -0.223 0.000 0.858 97 N CB -0.760 37.623 38.487 -0.174 0.000 0.991 97 N HN 0.804 nan 8.380 nan 0.000 0.427 98 T N -1.490 112.897 114.554 -0.277 0.000 3.037 98 T HA 0.255 4.657 4.350 0.086 0.000 0.251 98 T C 1.081 175.572 174.700 -0.348 0.000 1.079 98 T CA -0.060 61.862 62.100 -0.297 0.000 1.067 98 T CB 0.053 68.804 68.868 -0.195 0.000 0.948 98 T HN 0.187 nan 8.240 nan 0.000 0.496 99 L N -0.221 120.833 121.223 -0.281 0.000 4.429 99 L HA -0.177 4.214 4.340 0.086 0.000 0.422 99 L C 0.170 177.065 176.870 0.040 0.000 1.149 99 L CA 0.160 54.943 54.840 -0.096 0.000 0.972 99 L CB -2.520 39.424 42.059 -0.192 0.000 2.059 99 L HN 0.362 nan 8.230 nan 0.000 0.870 100 N N 2.251 120.932 118.700 -0.032 0.000 2.454 100 N HA 0.077 4.869 4.740 0.086 0.000 0.260 100 N C 0.720 176.279 175.510 0.081 0.000 1.218 100 N CA 0.771 53.841 53.050 0.033 0.000 0.904 100 N CB 0.234 38.714 38.487 -0.010 0.000 1.065 100 N HN 0.256 nan 8.380 nan 0.000 0.462 101 N N 1.059 119.802 118.700 0.071 0.000 2.780 101 N HA -0.218 4.574 4.740 0.086 0.000 0.247 101 N C -1.300 174.170 175.510 -0.066 0.000 1.076 101 N CA 0.409 53.401 53.050 -0.096 0.000 0.688 101 N CB -1.127 37.218 38.487 -0.237 0.000 0.957 101 N HN 0.646 nan 8.380 nan 0.000 0.551 102 D N 1.353 121.761 120.400 0.013 0.000 2.551 102 D HA 0.425 5.117 4.640 0.086 0.000 0.223 102 D C 0.035 176.225 176.300 -0.183 0.000 1.144 102 D CA 0.084 54.088 54.000 0.006 0.000 1.025 102 D CB -0.209 40.717 40.800 0.209 0.000 1.085 102 D HN 0.510 nan 8.370 nan 0.000 0.506 103 I N 1.952 122.339 120.570 -0.306 0.000 2.752 103 I HA 0.425 4.646 4.170 0.086 0.000 0.295 103 I C -1.851 174.217 176.117 -0.082 0.000 1.219 103 I CA -0.868 60.293 61.300 -0.230 0.000 1.030 103 I CB 1.785 39.525 38.000 -0.434 0.000 1.259 103 I HN 0.153 nan 8.210 nan 0.000 0.423 104 M N 7.557 127.206 119.600 0.081 0.000 2.421 104 M HA 0.525 5.056 4.480 0.086 0.000 0.287 104 M C -2.287 174.173 176.300 0.267 0.000 1.183 104 M CA -0.603 54.820 55.300 0.204 0.000 0.916 104 M CB 2.268 34.922 32.600 0.090 0.000 1.701 104 M HN 0.532 nan 8.290 nan 0.000 0.470 105 L N 4.657 126.075 121.223 0.325 0.000 2.325 105 L HA 0.652 5.043 4.340 0.086 0.000 0.278 105 L C -1.037 176.038 176.870 0.341 0.000 1.023 105 L CA -0.689 54.334 54.840 0.306 0.000 0.811 105 L CB 2.018 44.185 42.059 0.179 0.000 1.249 105 L HN 0.661 nan 8.230 nan 0.000 0.431 106 I N 2.903 123.660 120.570 0.313 0.000 2.447 106 I HA 0.330 4.552 4.170 0.086 0.000 0.287 106 I C -0.381 175.667 176.117 -0.114 0.000 1.023 106 I CA -0.618 60.753 61.300 0.119 0.000 1.083 106 I CB 1.999 40.040 38.000 0.068 0.000 1.245 106 I HN 0.497 nan 8.210 nan 0.000 0.434 107 K N 6.869 126.972 120.400 -0.495 0.000 2.172 107 K HA 0.574 4.945 4.320 0.086 0.000 0.276 107 K C -0.892 175.407 176.600 -0.501 0.000 1.013 107 K CA -0.580 55.091 56.287 -1.026 0.000 0.913 107 K CB 1.076 32.701 32.500 -1.458 0.000 1.055 107 K HN 0.549 nan 8.250 nan 0.000 0.461 108 L N 4.787 125.748 121.223 -0.437 0.000 2.371 108 L HA 0.174 4.566 4.340 0.086 0.000 0.272 108 L C 1.388 178.133 176.870 -0.208 0.000 1.124 108 L CA -0.271 54.428 54.840 -0.235 0.000 0.816 108 L CB 0.894 42.859 42.059 -0.157 0.000 1.129 108 L HN 0.716 nan 8.230 nan 0.000 0.448 109 K N 0.848 121.168 120.400 -0.133 0.000 2.209 109 K HA -0.074 4.298 4.320 0.086 0.000 0.204 109 K C 0.509 177.060 176.600 -0.082 0.000 1.048 109 K CA 1.015 57.242 56.287 -0.100 0.000 0.940 109 K CB 0.074 32.534 32.500 -0.065 0.000 0.729 109 K HN 0.774 nan 8.250 nan 0.000 0.451 110 S N -0.951 114.705 115.700 -0.073 0.000 2.569 110 S HA 0.628 5.149 4.470 0.086 0.000 0.280 110 S C -0.771 173.798 174.600 -0.051 0.000 1.111 110 S CA -1.191 56.977 58.200 -0.052 0.000 0.887 110 S CB 2.088 65.269 63.200 -0.031 0.000 1.095 110 S HN 0.113 nan 8.310 nan 0.000 0.476 111 A N 1.515 124.314 122.820 -0.035 0.000 2.488 111 A HA 0.660 5.031 4.320 0.086 0.000 0.249 111 A C 0.835 178.414 177.584 -0.008 0.000 1.083 111 A CA -0.048 51.977 52.037 -0.020 0.000 0.768 111 A CB -0.666 18.332 19.000 -0.003 0.000 1.017 111 A HN 1.719 nan 8.150 nan 0.000 0.496 112 A N 2.558 125.380 122.820 0.002 0.000 2.498 112 A HA 0.438 4.809 4.320 0.086 0.000 0.239 112 A C 0.888 178.481 177.584 0.016 0.000 1.068 112 A CA 0.501 52.546 52.037 0.014 0.000 0.766 112 A CB -0.003 19.014 19.000 0.029 0.000 1.003 112 A HN 1.401 nan 8.150 nan 0.000 0.497 113 S N 2.331 118.038 115.700 0.011 0.000 2.422 113 S HA 0.405 4.927 4.470 0.086 0.000 0.283 113 S C -0.117 174.495 174.600 0.019 0.000 1.163 113 S CA -0.519 57.688 58.200 0.011 0.000 1.054 113 S CB -0.868 62.333 63.200 0.001 0.000 0.967 113 S HN 0.475 nan 8.310 nan 0.000 0.499 114 L N 5.808 127.046 121.223 0.025 0.000 2.331 114 L HA 0.459 4.850 4.340 0.086 0.000 0.278 114 L C 0.335 177.221 176.870 0.027 0.000 1.106 114 L CA -0.559 54.301 54.840 0.033 0.000 0.824 114 L CB 0.410 42.493 42.059 0.040 0.000 1.142 114 L HN 0.803 nan 8.230 nan 0.000 0.443 115 N N -0.815 117.902 118.700 0.029 0.000 3.439 115 N HA 0.170 4.962 4.740 0.086 0.000 0.313 115 N C 0.310 175.837 175.510 0.028 0.000 1.598 115 N CA -0.260 52.804 53.050 0.023 0.000 0.830 115 N CB 0.493 38.989 38.487 0.015 0.000 1.849 115 N HN 0.306 nan 8.380 nan 0.000 0.598 116 S N -0.951 114.763 115.700 0.023 0.000 2.447 116 S HA -0.046 4.476 4.470 0.086 0.000 0.233 116 S C 1.196 175.811 174.600 0.024 0.000 1.006 116 S CA 0.655 58.870 58.200 0.025 0.000 0.957 116 S CB -0.393 62.818 63.200 0.019 0.000 0.773 116 S HN 0.557 nan 8.310 nan 0.000 0.507 117 R N -0.073 120.439 120.500 0.020 0.000 2.308 117 R HA 0.351 4.743 4.340 0.086 0.000 0.202 117 R C -0.692 175.621 176.300 0.022 0.000 0.898 117 R CA 0.156 56.265 56.100 0.015 0.000 1.046 117 R CB 0.755 31.062 30.300 0.012 0.000 1.026 117 R HN 0.259 nan 8.270 nan 0.000 0.512 118 V N 1.255 121.189 119.914 0.033 0.000 2.380 118 V HA 0.634 4.805 4.120 0.086 0.000 0.286 118 V C -0.780 175.350 176.094 0.061 0.000 1.015 118 V CA -0.743 61.585 62.300 0.047 0.000 0.834 118 V CB 1.346 33.194 31.823 0.042 0.000 1.009 118 V HN 0.182 nan 8.190 nan 0.000 0.428 119 A N 3.422 126.294 122.820 0.088 0.000 2.549 119 A HA 0.896 5.268 4.320 0.086 0.000 0.297 119 A C -0.079 177.597 177.584 0.153 0.000 1.061 119 A CA -0.423 51.678 52.037 0.106 0.000 0.690 119 A CB 1.955 21.018 19.000 0.105 0.000 1.287 119 A HN 0.918 nan 8.150 nan 0.000 0.402 120 S N 0.424 116.199 115.700 0.124 0.000 2.603 120 S HA 0.616 5.138 4.470 0.086 0.000 0.268 120 S C -0.118 174.545 174.600 0.104 0.000 1.317 120 S CA -0.242 58.031 58.200 0.122 0.000 1.012 120 S CB 0.840 64.091 63.200 0.085 0.000 0.926 120 S HN 1.200 nan 8.310 nan 0.000 0.539 121 I N 1.296 121.887 120.570 0.036 0.000 2.441 121 I HA 0.408 4.630 4.170 0.086 0.000 0.295 121 I C -0.061 176.006 176.117 -0.083 0.000 0.994 121 I CA -0.162 61.063 61.300 -0.124 0.000 1.144 121 I CB 1.721 39.416 38.000 -0.507 0.000 1.314 121 I HN 0.786 nan 8.210 nan 0.000 0.445 122 S N 6.808 122.461 115.700 -0.079 0.000 2.560 122 S HA 0.358 4.879 4.470 0.086 0.000 0.284 122 S C -0.016 174.554 174.600 -0.050 0.000 1.327 122 S CA -0.415 57.757 58.200 -0.048 0.000 1.055 122 S CB 0.149 63.327 63.200 -0.038 0.000 0.868 122 S HN 0.463 nan 8.310 nan 0.000 0.506 123 L N 4.465 125.673 121.223 -0.024 0.000 2.436 123 L HA 0.347 4.739 4.340 0.086 0.000 0.265 123 L C -1.799 175.066 176.870 -0.009 0.000 1.168 123 L CA -1.951 52.885 54.840 -0.007 0.000 0.815 123 L CB 0.120 42.184 42.059 0.007 0.000 1.109 123 L HN 0.394 nan 8.230 nan 0.000 0.462 124 P HA 0.095 nan 4.420 nan 0.000 0.274 124 P C 0.095 177.393 177.300 -0.003 0.000 1.237 124 P CA -0.342 62.754 63.100 -0.008 0.000 0.793 124 P CB 0.837 32.534 31.700 -0.005 0.000 0.977 125 T N -3.137 111.410 114.554 -0.011 0.000 2.990 125 T HA 0.183 4.585 4.350 0.086 0.000 0.250 125 T C 0.710 175.402 174.700 -0.013 0.000 1.041 125 T CA 0.172 62.267 62.100 -0.010 0.000 1.010 125 T CB -0.264 68.597 68.868 -0.012 0.000 1.003 125 T HN 0.601 nan 8.240 nan 0.000 0.499 126 S N -0.396 115.292 115.700 -0.020 0.000 2.607 126 S HA 0.611 5.133 4.470 0.086 0.000 0.273 126 S C -0.400 174.178 174.600 -0.037 0.000 1.148 126 S CA -1.015 57.169 58.200 -0.026 0.000 0.833 126 S CB 0.983 64.165 63.200 -0.029 0.000 1.130 126 S HN 0.348 nan 8.310 nan 0.000 0.470 127 c N 1.993 120.566 118.600 -0.045 0.000 2.657 127 c HA 0.759 5.380 4.570 0.086 0.000 0.404 127 c C 1.420 175.449 174.090 -0.101 0.000 1.291 127 c CA 0.026 56.313 56.329 -0.070 0.000 2.218 127 c CB -0.364 42.108 42.510 -0.064 0.000 2.687 127 c HN 1.059 nan 8.230 nan 0.000 0.634 128 A N 2.380 125.103 122.820 -0.162 0.000 2.286 128 A HA 0.638 5.010 4.320 0.086 0.000 0.286 128 A C 0.145 177.614 177.584 -0.192 0.000 1.097 128 A CA -0.132 51.795 52.037 -0.183 0.000 0.821 128 A CB 0.332 19.186 19.000 -0.243 0.000 1.076 128 A HN 0.870 nan 8.150 nan 0.000 0.490 129 S N -0.027 115.583 115.700 -0.150 0.000 2.593 129 S HA 0.618 5.140 4.470 0.086 0.000 0.297 129 S C 0.422 174.945 174.600 -0.128 0.000 1.112 129 S CA -0.071 58.057 58.200 -0.121 0.000 1.043 129 S CB 1.515 64.668 63.200 -0.079 0.000 1.054 129 S HN 1.362 nan 8.310 nan 0.000 0.516 130 A N 0.918 123.680 122.820 -0.098 0.000 2.587 130 A HA 0.437 4.809 4.320 0.086 0.000 0.235 130 A C 1.522 179.068 177.584 -0.065 0.000 1.044 130 A CA 0.683 52.677 52.037 -0.072 0.000 0.754 130 A CB -1.145 17.831 19.000 -0.039 0.000 0.968 130 A HN 1.865 nan 8.150 nan 0.000 0.509 131 G N 1.729 110.490 108.800 -0.065 0.000 2.234 131 G HA2 -0.205 3.806 3.960 0.086 0.000 0.235 131 G HA3 -0.205 3.806 3.960 0.086 0.000 0.235 131 G C 0.490 175.354 174.900 -0.060 0.000 0.997 131 G CA 0.373 45.440 45.100 -0.055 0.000 0.623 131 G HN 1.325 nan 8.290 nan 0.000 0.514 132 T N 1.636 116.143 114.554 -0.078 0.000 2.888 132 T HA 0.407 4.808 4.350 0.086 0.000 0.301 132 T C 0.386 175.044 174.700 -0.069 0.000 1.001 132 T CA 0.622 62.676 62.100 -0.076 0.000 1.147 132 T CB 1.532 70.338 68.868 -0.103 0.000 0.931 132 T HN 0.575 nan 8.240 nan 0.000 0.541 133 Q N 1.715 121.489 119.800 -0.043 0.000 2.288 133 Q HA 0.420 4.811 4.340 0.086 0.000 0.254 133 Q C -1.108 174.878 176.000 -0.023 0.000 0.932 133 Q CA -0.476 55.312 55.803 -0.025 0.000 0.902 133 Q CB 0.397 29.137 28.738 0.002 0.000 1.203 133 Q HN 0.788 nan 8.270 nan 0.000 0.415 134 c N 2.922 121.513 118.600 -0.016 0.000 3.080 134 c HA 0.614 5.236 4.570 0.086 0.000 0.307 134 c C -1.165 172.937 174.090 0.020 0.000 1.311 134 c CA -1.003 55.319 56.329 -0.013 0.000 1.533 134 c CB 1.328 43.811 42.510 -0.045 0.000 1.970 134 c HN 0.884 nan 8.230 nan 0.000 0.467 135 L N 2.298 123.542 121.223 0.034 0.000 2.305 135 L HA 0.727 5.118 4.340 0.086 0.000 0.284 135 L C -0.846 176.043 176.870 0.033 0.000 1.013 135 L CA 0.019 54.895 54.840 0.059 0.000 0.819 135 L CB 0.385 42.502 42.059 0.097 0.000 1.227 135 L HN 0.578 nan 8.230 nan 0.000 0.417 136 I N 4.284 124.857 120.570 0.006 0.000 2.441 136 I HA 0.641 4.862 4.170 0.086 0.000 0.295 136 I C -0.291 175.800 176.117 -0.044 0.000 0.994 136 I CA -0.359 60.935 61.300 -0.011 0.000 1.144 136 I CB 1.938 39.930 38.000 -0.014 0.000 1.314 136 I HN 0.737 nan 8.210 nan 0.000 0.445 137 S N 3.286 118.956 115.700 -0.050 0.000 2.579 137 S HA 1.003 5.524 4.470 0.086 0.000 0.272 137 S C -0.559 173.938 174.600 -0.171 0.000 1.141 137 S CA -0.695 57.404 58.200 -0.168 0.000 0.843 137 S CB 2.475 65.535 63.200 -0.233 0.000 1.122 137 S HN 1.142 nan 8.310 nan 0.000 0.468 138 G N -0.195 108.414 108.800 -0.317 0.000 2.313 138 G HA2 0.380 4.392 3.960 0.086 0.000 0.296 138 G HA3 0.380 4.392 3.960 0.086 0.000 0.296 138 G C -1.429 173.261 174.900 -0.350 0.000 1.356 138 G CA -0.792 44.144 45.100 -0.273 0.000 0.833 138 G HN 0.643 nan 8.290 nan 0.000 0.552 139 W N 1.265 122.529 121.300 -0.061 0.000 3.067 139 W HA 0.399 5.076 4.660 0.028 0.000 0.417 139 W C 1.056 177.607 176.519 0.053 0.000 1.029 139 W CA -0.085 57.185 57.345 -0.124 0.000 1.992 139 W CB 0.809 29.988 29.460 -0.468 0.000 1.122 139 W HN 0.801 nan 8.180 nan 0.000 0.681 140 G N 1.117 110.077 108.800 0.267 0.000 2.621 140 G HA2 -0.062 3.949 3.960 0.086 0.000 0.271 140 G HA3 -0.062 3.949 3.960 0.086 0.000 0.271 140 G C 0.070 174.951 174.900 -0.031 0.000 1.236 140 G CA -0.435 44.825 45.100 0.267 0.000 0.958 140 G HN -0.060 nan 8.290 nan 0.000 0.512 141 N N -0.709 117.794 118.700 -0.328 0.000 2.356 141 N HA -0.027 4.764 4.740 0.086 0.000 0.252 141 N C 1.498 176.855 175.510 -0.254 0.000 1.241 141 N CA 0.823 53.497 53.050 -0.627 0.000 0.861 141 N CB 0.915 39.097 38.487 -0.508 0.000 1.075 141 N HN 0.485 nan 8.380 nan 0.000 0.461 142 T N -0.713 113.707 114.554 -0.222 0.000 3.069 142 T HA 0.225 4.626 4.350 0.086 0.000 0.252 142 T C 0.211 174.865 174.700 -0.078 0.000 1.053 142 T CA 0.055 62.090 62.100 -0.107 0.000 0.964 142 T CB 0.200 69.024 68.868 -0.074 0.000 1.005 142 T HN 0.221 nan 8.240 nan 0.000 0.532 143 K N 1.776 122.119 120.400 -0.095 0.000 2.207 143 K HA 0.457 4.828 4.320 0.086 0.000 0.255 143 K C 0.709 177.287 176.600 -0.037 0.000 0.941 143 K CA -0.258 55.997 56.287 -0.054 0.000 0.825 143 K CB 1.998 34.469 32.500 -0.048 0.000 1.119 143 K HN 0.209 nan 8.250 nan 0.000 0.430 144 S N -0.635 115.056 115.700 -0.015 0.000 2.524 144 S HA 0.012 4.533 4.470 0.086 0.000 0.216 144 S C 1.489 176.092 174.600 0.006 0.000 0.987 144 S CA 0.437 58.638 58.200 0.000 0.000 0.909 144 S CB 0.336 63.540 63.200 0.008 0.000 0.781 144 S HN 0.462 nan 8.310 nan 0.000 0.521 145 S N 0.514 116.215 115.700 0.002 0.000 2.877 145 S HA 0.529 5.050 4.470 0.086 0.000 0.230 145 S C 1.305 175.910 174.600 0.009 0.000 0.999 145 S CA 0.309 58.514 58.200 0.008 0.000 0.866 145 S CB -0.400 62.805 63.200 0.008 0.000 0.819 145 S HN 0.652 nan 8.310 nan 0.000 0.607 146 G N 0.528 109.330 108.800 0.004 0.000 2.624 146 G HA2 0.462 4.473 3.960 0.086 0.000 0.217 146 G HA3 0.462 4.473 3.960 0.086 0.000 0.217 146 G C -0.954 173.947 174.900 0.001 0.000 1.506 146 G CA 0.085 45.191 45.100 0.009 0.000 1.072 146 G HN 0.411 nan 8.290 nan 0.000 0.568 147 T N -0.421 114.138 114.554 0.008 0.000 3.011 147 T HA 0.555 4.957 4.350 0.086 0.000 0.303 147 T C -1.030 173.671 174.700 0.001 0.000 0.997 147 T CA -0.258 61.842 62.100 -0.001 0.000 1.007 147 T CB 1.445 70.378 68.868 0.109 0.000 1.017 147 T HN 0.592 nan 8.240 nan 0.000 0.443 148 S N 2.764 118.400 115.700 -0.108 0.000 2.649 148 S HA 0.590 5.112 4.470 0.086 0.000 0.274 148 S C -1.773 172.732 174.600 -0.157 0.000 1.176 148 S CA -0.596 57.583 58.200 -0.036 0.000 0.988 148 S CB 0.535 63.724 63.200 -0.018 0.000 1.071 148 S HN 0.562 nan 8.310 nan 0.000 0.478 149 Y N 4.914 125.247 120.300 0.055 0.000 2.328 149 Y HA 0.487 5.087 4.550 0.082 0.000 0.337 149 Y C -1.612 174.330 175.900 0.071 0.000 1.008 149 Y CA -1.491 56.653 58.100 0.072 0.000 1.129 149 Y CB 1.194 39.704 38.460 0.083 0.000 1.185 149 Y HN 0.516 nan 8.280 nan 0.000 0.476 150 P HA 0.161 nan 4.420 nan 0.000 0.279 150 P C -0.471 176.955 177.300 0.210 0.000 1.252 150 P CA -0.292 62.898 63.100 0.150 0.000 0.811 150 P CB 1.768 33.526 31.700 0.097 0.000 1.035 151 D N -0.554 119.947 120.400 0.169 0.000 2.277 151 D HA 0.026 4.717 4.640 0.086 0.000 0.209 151 D C 0.823 177.294 176.300 0.286 0.000 0.970 151 D CA 0.807 54.905 54.000 0.163 0.000 0.874 151 D CB 0.337 41.194 40.800 0.094 0.000 0.982 151 D HN 0.263 nan 8.370 nan 0.000 0.504 152 V N -0.196 119.865 119.914 0.245 0.000 2.973 152 V HA 0.407 4.579 4.120 0.086 0.000 0.314 152 V C 0.080 176.209 176.094 0.058 0.000 1.066 152 V CA -1.211 61.234 62.300 0.241 0.000 1.021 152 V CB 1.721 33.606 31.823 0.102 0.000 1.076 152 V HN -0.127 nan 8.190 nan 0.000 0.462 153 L N 3.211 124.335 121.223 -0.164 0.000 2.410 153 L HA 0.403 4.794 4.340 0.086 0.000 0.273 153 L C 0.212 176.800 176.870 -0.470 0.000 1.152 153 L CA 0.611 54.997 54.840 -0.757 0.000 0.855 153 L CB -0.055 41.510 42.059 -0.823 0.000 1.129 153 L HN 0.733 nan 8.230 nan 0.000 0.463 154 K N 4.073 124.178 120.400 -0.493 0.000 2.156 154 K HA 0.525 4.896 4.320 0.086 0.000 0.254 154 K C -1.048 175.288 176.600 -0.441 0.000 0.950 154 K CA -0.416 55.646 56.287 -0.375 0.000 0.849 154 K CB 1.675 34.030 32.500 -0.242 0.000 1.100 154 K HN 0.608 nan 8.250 nan 0.000 0.434 155 c N 1.727 119.968 118.600 -0.597 0.000 2.707 155 c HA 0.665 5.286 4.570 0.086 0.000 0.313 155 c C -1.051 172.715 174.090 -0.540 0.000 1.209 155 c CA -0.822 55.104 56.329 -0.672 0.000 1.635 155 c CB 1.399 43.268 42.510 -1.069 0.000 2.206 155 c HN 0.738 nan 8.230 nan 0.000 0.485 156 L N 2.699 123.817 121.223 -0.174 0.000 2.470 156 L HA 0.515 4.906 4.340 0.086 0.000 0.268 156 L C -0.902 176.070 176.870 0.170 0.000 0.964 156 L CA -0.173 54.716 54.840 0.081 0.000 0.839 156 L CB 1.145 43.253 42.059 0.082 0.000 1.276 156 L HN 0.617 nan 8.230 nan 0.000 0.403 157 K N 4.125 124.693 120.400 0.280 0.000 2.227 157 K HA 0.844 5.215 4.320 0.086 0.000 0.280 157 K C -0.840 175.903 176.600 0.238 0.000 1.041 157 K CA -0.296 56.117 56.287 0.210 0.000 0.905 157 K CB 1.473 34.085 32.500 0.187 0.000 1.068 157 K HN 0.718 nan 8.250 nan 0.000 0.470 158 A N 4.379 127.278 122.820 0.131 0.000 2.520 158 A HA 0.579 4.950 4.320 0.086 0.000 0.298 158 A C -2.800 174.728 177.584 -0.094 0.000 1.051 158 A CA -1.548 50.505 52.037 0.026 0.000 0.690 158 A CB 1.482 20.499 19.000 0.028 0.000 1.281 158 A HN 0.436 nan 8.150 nan 0.000 0.402 159 P HA 0.462 nan 4.420 nan 0.000 0.286 159 P C -0.477 176.750 177.300 -0.122 0.000 1.261 159 P CA -0.249 62.759 63.100 -0.153 0.000 0.821 159 P CB 0.819 32.415 31.700 -0.173 0.000 1.013 160 I N 2.491 123.012 120.570 -0.082 0.000 2.648 160 I HA 0.046 4.267 4.170 0.086 0.000 0.284 160 I C 0.917 177.018 176.117 -0.027 0.000 1.153 160 I CA -0.041 61.238 61.300 -0.035 0.000 1.426 160 I CB -0.001 37.898 38.000 -0.168 0.000 1.381 160 I HN 0.135 nan 8.210 nan 0.000 0.571 161 L N 5.294 126.542 121.223 0.040 0.000 2.399 161 L HA 0.303 4.695 4.340 0.086 0.000 0.265 161 L C 0.679 177.572 176.870 0.037 0.000 1.089 161 L CA -0.632 54.222 54.840 0.024 0.000 0.802 161 L CB 1.368 43.449 42.059 0.038 0.000 1.180 161 L HN 0.685 nan 8.230 nan 0.000 0.454 162 S N -0.722 114.990 115.700 0.020 0.000 2.568 162 S HA -0.007 4.515 4.470 0.086 0.000 0.282 162 S C 0.526 175.155 174.600 0.048 0.000 1.338 162 S CA -0.663 57.550 58.200 0.022 0.000 1.045 162 S CB 0.808 64.016 63.200 0.013 0.000 0.873 162 S HN 0.582 nan 8.310 nan 0.000 0.516 163 D N 1.973 122.403 120.400 0.050 0.000 2.149 163 D HA -0.119 4.572 4.640 0.086 0.000 0.198 163 D C 2.285 178.622 176.300 0.062 0.000 0.990 163 D CA 1.851 55.892 54.000 0.069 0.000 0.839 163 D CB -0.620 40.216 40.800 0.061 0.000 0.948 163 D HN 0.772 nan 8.370 nan 0.000 0.460 164 S N 0.411 116.137 115.700 0.043 0.000 2.368 164 S HA -0.167 4.354 4.470 0.086 0.000 0.224 164 S C 2.136 176.759 174.600 0.039 0.000 1.029 164 S CA 1.610 59.833 58.200 0.038 0.000 0.988 164 S CB -0.544 62.672 63.200 0.026 0.000 0.838 164 S HN 0.295 nan 8.310 nan 0.000 0.462 165 S N 0.678 116.399 115.700 0.035 0.000 2.402 165 S HA -0.105 4.416 4.470 0.086 0.000 0.229 165 S C 2.115 176.741 174.600 0.043 0.000 1.021 165 S CA 0.753 58.970 58.200 0.028 0.000 0.974 165 S CB -1.327 61.884 63.200 0.019 0.000 0.800 165 S HN 0.678 nan 8.310 nan 0.000 0.484 166 c N 2.115 120.759 118.600 0.073 0.000 2.432 166 c HA 0.048 4.669 4.570 0.086 0.000 0.277 166 c C 2.730 176.910 174.090 0.151 0.000 1.249 166 c CA 1.254 57.655 56.329 0.119 0.000 1.725 166 c CB -1.210 41.375 42.510 0.126 0.000 2.028 166 c HN 0.667 nan 8.230 nan 0.000 0.477 167 K N 0.452 120.923 120.400 0.118 0.000 2.097 167 K HA -0.091 4.280 4.320 0.086 0.000 0.206 167 K C 2.245 178.902 176.600 0.095 0.000 1.049 167 K CA 1.760 58.120 56.287 0.122 0.000 0.933 167 K CB -0.222 32.332 32.500 0.090 0.000 0.717 167 K HN 0.434 nan 8.250 nan 0.000 0.442 168 S N 0.818 116.550 115.700 0.054 0.000 2.382 168 S HA -0.127 4.394 4.470 0.086 0.000 0.228 168 S C 2.072 176.660 174.600 -0.021 0.000 1.027 168 S CA 1.173 59.385 58.200 0.020 0.000 0.991 168 S CB -0.152 63.053 63.200 0.008 0.000 0.823 168 S HN 0.431 nan 8.310 nan 0.000 0.469 169 A N 0.024 122.810 122.820 -0.057 0.000 1.930 169 A HA 0.033 4.404 4.320 0.086 0.000 0.217 169 A C 0.430 177.778 177.584 -0.394 0.000 1.175 169 A CA 0.997 52.881 52.037 -0.255 0.000 0.627 169 A CB -0.293 18.515 19.000 -0.319 0.000 0.815 169 A HN 0.534 nan 8.150 nan 0.000 0.443 170 Y N -0.436 119.899 120.300 0.060 0.000 2.584 170 Y HA 0.341 4.943 4.550 0.087 0.000 0.358 170 Y C -2.707 173.260 175.900 0.112 0.000 1.028 170 Y CA -3.230 54.941 58.100 0.119 0.000 1.148 170 Y CB 0.393 38.971 38.460 0.196 0.000 1.126 170 Y HN 0.100 nan 8.280 nan 0.000 0.658 171 P HA 0.081 nan 4.420 nan 0.000 0.262 171 P C 1.032 178.409 177.300 0.127 0.000 1.182 171 P CA 1.388 64.559 63.100 0.120 0.000 0.761 171 P CB 0.782 32.524 31.700 0.071 0.000 0.795 172 G N 2.668 111.530 108.800 0.104 0.000 2.168 172 G HA2 -0.311 3.701 3.960 0.086 0.000 0.263 172 G HA3 -0.311 3.701 3.960 0.086 0.000 0.263 172 G C 0.710 175.659 174.900 0.081 0.000 0.977 172 G CA 0.205 45.350 45.100 0.075 0.000 0.659 172 G HN 0.594 nan 8.290 nan 0.000 0.533 173 Q N -1.110 118.778 119.800 0.145 0.000 2.245 173 Q HA 0.300 4.691 4.340 0.086 0.000 0.250 173 Q C 0.571 176.707 176.000 0.226 0.000 0.830 173 Q CA -0.164 55.730 55.803 0.151 0.000 0.950 173 Q CB 0.984 29.860 28.738 0.231 0.000 1.124 173 Q HN 0.498 nan 8.270 nan 0.000 0.502 174 I N 2.985 123.689 120.570 0.223 0.000 2.312 174 I HA 0.125 4.346 4.170 0.086 0.000 0.291 174 I C 0.901 177.100 176.117 0.138 0.000 1.031 174 I CA 0.216 61.638 61.300 0.202 0.000 1.293 174 I CB 0.553 38.657 38.000 0.175 0.000 1.403 174 I HN 0.050 nan 8.210 nan 0.000 0.484 175 T N 1.563 116.197 114.554 0.133 0.000 2.897 175 T HA 0.235 4.637 4.350 0.086 0.000 0.278 175 T C 1.238 175.995 174.700 0.095 0.000 0.981 175 T CA -0.243 61.913 62.100 0.094 0.000 0.973 175 T CB 1.225 70.140 68.868 0.079 0.000 1.092 175 T HN 0.573 nan 8.240 nan 0.000 0.543 176 S N 0.169 115.910 115.700 0.068 0.000 2.547 176 S HA -0.050 4.472 4.470 0.086 0.000 0.235 176 S C 0.983 175.627 174.600 0.074 0.000 0.980 176 S CA 0.152 58.388 58.200 0.060 0.000 0.941 176 S CB -0.646 62.569 63.200 0.025 0.000 0.763 176 S HN 0.706 nan 8.310 nan 0.000 0.532 177 N N 0.699 119.460 118.700 0.101 0.000 2.235 177 N HA 0.362 5.153 4.740 0.086 0.000 0.209 177 N C -0.413 175.227 175.510 0.217 0.000 1.122 177 N CA 0.243 53.388 53.050 0.157 0.000 0.845 177 N CB 0.315 38.917 38.487 0.192 0.000 1.004 177 N HN 0.514 nan 8.380 nan 0.000 0.499 178 M N 0.360 120.071 119.600 0.185 0.000 2.518 178 M HA 0.456 4.988 4.480 0.086 0.000 0.300 178 M C -1.205 175.221 176.300 0.210 0.000 1.175 178 M CA -1.029 54.356 55.300 0.142 0.000 0.890 178 M CB 2.513 35.181 32.600 0.113 0.000 1.710 178 M HN -0.051 nan 8.290 nan 0.000 0.453 179 F N -0.758 119.236 119.950 0.074 0.000 2.613 179 F HA 0.845 5.421 4.527 0.082 0.000 0.314 179 F C -1.423 174.421 175.800 0.073 0.000 1.075 179 F CA -1.241 56.797 58.000 0.063 0.000 0.945 179 F CB 0.842 39.880 39.000 0.063 0.000 1.310 179 F HN 0.475 nan 8.300 nan 0.000 0.467 180 c N 2.319 121.075 118.600 0.259 0.000 2.370 180 c HA 0.951 5.573 4.570 0.086 0.000 0.354 180 c C 0.241 174.540 174.090 0.348 0.000 1.218 180 c CA 0.020 56.452 56.329 0.172 0.000 2.154 180 c CB 0.326 42.907 42.510 0.118 0.000 2.391 180 c HN 1.067 nan 8.230 nan 0.000 0.540 181 A N 2.072 125.090 122.820 0.328 0.000 2.515 181 A HA 0.988 5.360 4.320 0.086 0.000 0.298 181 A C -0.025 177.630 177.584 0.118 0.000 1.059 181 A CA 0.388 52.539 52.037 0.190 0.000 0.698 181 A CB 1.311 20.364 19.000 0.090 0.000 1.289 181 A HN 2.061 nan 8.150 nan 0.000 0.404 182 G N -0.396 108.346 108.800 -0.097 0.000 2.217 182 G HA2 0.308 4.319 3.960 0.086 0.000 0.173 182 G HA3 0.308 4.319 3.960 0.086 0.000 0.173 182 G C -1.613 172.976 174.900 -0.519 0.000 1.324 182 G CA -0.196 44.800 45.100 -0.174 0.000 1.225 182 G HN 1.326 nan 8.290 nan 0.000 0.494 183 Y N 0.412 120.748 120.300 0.060 0.000 2.332 183 Y HA 0.540 5.141 4.550 0.084 0.000 0.325 183 Y C 1.243 177.160 175.900 0.028 0.000 1.054 183 Y CA -0.777 57.347 58.100 0.040 0.000 1.119 183 Y CB 1.735 40.216 38.460 0.034 0.000 1.168 183 Y HN 0.428 nan 8.280 nan 0.000 0.439 184 L N 2.110 123.407 121.223 0.122 0.000 2.275 184 L HA -0.150 4.242 4.340 0.086 0.000 0.215 184 L C 2.223 179.134 176.870 0.070 0.000 1.119 184 L CA 1.182 56.062 54.840 0.067 0.000 0.790 184 L CB -0.046 42.031 42.059 0.031 0.000 0.919 184 L HN 0.725 nan 8.230 nan 0.000 0.443 185 E N 1.014 121.276 120.200 0.103 0.000 2.347 185 E HA 0.018 4.420 4.350 0.086 0.000 0.196 185 E C 1.033 177.666 176.600 0.055 0.000 1.008 185 E CA 0.826 57.266 56.400 0.067 0.000 0.852 185 E CB -0.093 29.644 29.700 0.062 0.000 0.783 185 E HN 0.338 nan 8.360 nan 0.000 0.505 186 G N -0.311 108.539 108.800 0.083 0.000 2.756 186 G HA2 0.036 4.048 3.960 0.086 0.000 0.678 186 G HA3 0.036 4.048 3.960 0.086 0.000 0.678 186 G C 0.689 175.612 174.900 0.039 0.000 1.349 186 G CA 0.449 45.587 45.100 0.063 0.000 0.847 186 G HN 0.983 nan 8.290 nan 0.000 0.548 187 G N -1.345 107.472 108.800 0.028 0.000 2.258 187 G HA2 -0.131 3.881 3.960 0.086 0.000 0.233 187 G HA3 -0.131 3.881 3.960 0.086 0.000 0.233 187 G C 0.230 175.127 174.900 -0.005 0.000 1.006 187 G CA 1.392 46.490 45.100 -0.003 0.000 0.620 187 G HN 1.439 nan 8.290 nan 0.000 0.511 188 K N 0.588 121.006 120.400 0.031 0.000 2.578 188 K HA 0.612 4.984 4.320 0.086 0.000 0.250 188 K C -1.629 175.077 176.600 0.178 0.000 0.955 188 K CA -0.720 55.605 56.287 0.063 0.000 0.825 188 K CB 2.208 34.671 32.500 -0.061 0.000 1.151 188 K HN 0.155 nan 8.250 nan 0.000 0.432 189 D N 0.474 120.955 120.400 0.134 0.000 2.710 189 D HA 0.154 4.846 4.640 0.086 0.000 0.276 189 D C -0.806 175.563 176.300 0.116 0.000 1.267 189 D CA -0.328 53.760 54.000 0.146 0.000 0.772 189 D CB 1.659 42.524 40.800 0.109 0.000 1.299 189 D HN 0.387 nan 8.370 nan 0.000 0.421 190 S N -0.275 115.511 115.700 0.143 0.000 2.634 190 S HA 0.722 5.244 4.470 0.086 0.000 0.261 190 S C 0.199 174.841 174.600 0.070 0.000 1.271 190 S CA -0.406 57.862 58.200 0.114 0.000 0.985 190 S CB 1.338 64.646 63.200 0.179 0.000 0.968 190 S HN 0.707 nan 8.310 nan 0.000 0.568 191 c N -0.671 117.973 118.600 0.073 0.000 3.293 191 c HA 0.504 5.125 4.570 0.086 0.000 0.362 191 c C -1.320 172.840 174.090 0.116 0.000 1.539 191 c CA -0.517 55.852 56.329 0.066 0.000 1.201 191 c CB 0.743 43.268 42.510 0.024 0.000 1.770 191 c HN 1.015 nan 8.230 nan 0.000 0.440 192 Q N 0.708 120.586 119.800 0.130 0.000 2.304 192 Q HA 0.392 4.784 4.340 0.086 0.000 0.315 192 Q C 1.056 177.247 176.000 0.318 0.000 1.075 192 Q CA 2.378 58.309 55.803 0.214 0.000 0.988 192 Q CB 0.116 28.990 28.738 0.225 0.000 1.146 192 Q HN 1.557 nan 8.270 nan 0.000 0.383 193 G N 2.630 111.640 108.800 0.350 0.000 2.258 193 G HA2 -0.255 3.757 3.960 0.086 0.000 0.233 193 G HA3 -0.255 3.757 3.960 0.086 0.000 0.233 193 G C 0.555 175.712 174.900 0.427 0.000 1.006 193 G CA 0.179 45.550 45.100 0.451 0.000 0.620 193 G HN 0.647 nan 8.290 nan 0.000 0.511 194 D N 1.205 121.783 120.400 0.297 0.000 2.347 194 D HA 0.183 4.875 4.640 0.086 0.000 0.213 194 D C 1.373 177.798 176.300 0.209 0.000 0.985 194 D CA 0.770 54.913 54.000 0.238 0.000 0.879 194 D CB 0.013 40.912 40.800 0.165 0.000 0.919 194 D HN 0.373 nan 8.370 nan 0.000 0.526 195 S N -0.294 115.537 115.700 0.219 0.000 2.642 195 S HA 0.206 4.727 4.470 0.086 0.000 0.308 195 S C 1.593 176.234 174.600 0.069 0.000 1.255 195 S CA 0.936 59.258 58.200 0.202 0.000 1.057 195 S CB 0.600 63.991 63.200 0.318 0.000 0.785 195 S HN 0.505 nan 8.310 nan 0.000 0.500 196 G N 2.301 111.124 108.800 0.038 0.000 2.225 196 G HA2 -0.201 3.811 3.960 0.086 0.000 0.254 196 G HA3 -0.201 3.811 3.960 0.086 0.000 0.254 196 G C 0.436 175.378 174.900 0.071 0.000 0.988 196 G CA 0.060 45.158 45.100 -0.003 0.000 0.625 196 G HN 1.141 nan 8.290 nan 0.000 0.527 197 G N 0.614 109.485 108.800 0.117 0.000 2.616 197 G HA2 0.630 4.641 3.960 0.086 0.000 0.268 197 G HA3 0.630 4.641 3.960 0.086 0.000 0.268 197 G C -1.991 172.997 174.900 0.147 0.000 1.213 197 G CA -0.345 44.838 45.100 0.138 0.000 0.926 197 G HN 0.333 nan 8.290 nan 0.000 0.523 198 P HA 0.332 nan 4.420 nan 0.000 0.282 198 P C -0.822 176.537 177.300 0.099 0.000 1.249 198 P CA -0.400 62.791 63.100 0.153 0.000 0.806 198 P CB 1.842 33.709 31.700 0.278 0.000 0.984 199 V N 3.395 123.341 119.914 0.053 0.000 2.376 199 V HA 0.239 4.410 4.120 0.086 0.000 0.287 199 V C 0.158 176.255 176.094 0.006 0.000 1.015 199 V CA -0.648 61.642 62.300 -0.017 0.000 0.834 199 V CB 1.819 33.578 31.823 -0.106 0.000 1.001 199 V HN 0.267 nan 8.190 nan 0.000 0.428 200 V N 4.151 124.064 119.914 -0.001 0.000 2.417 200 V HA 0.496 4.667 4.120 0.086 0.000 0.291 200 V C -0.318 175.759 176.094 -0.028 0.000 1.024 200 V CA -0.316 61.956 62.300 -0.047 0.000 0.861 200 V CB 1.788 33.553 31.823 -0.096 0.000 0.985 200 V HN 0.988 nan 8.190 nan 0.000 0.436 201 c N 2.725 121.296 118.600 -0.049 0.000 2.397 201 c HA 0.512 5.134 4.570 0.086 0.000 0.325 201 c C 0.862 174.925 174.090 -0.045 0.000 1.201 201 c CA -0.858 55.443 56.329 -0.047 0.000 1.377 201 c CB 0.421 42.885 42.510 -0.076 0.000 2.038 201 c HN 1.013 nan 8.230 nan 0.000 0.457 202 S N 1.401 117.085 115.700 -0.027 0.000 3.614 202 S HA -0.120 4.401 4.470 0.086 0.000 0.360 202 S C 1.230 175.813 174.600 -0.027 0.000 1.023 202 S CA 1.594 59.781 58.200 -0.023 0.000 1.114 202 S CB -1.481 61.702 63.200 -0.029 0.000 0.907 202 S HN 2.449 nan 8.310 nan 0.000 0.470 203 G N -0.586 108.196 108.800 -0.030 0.000 2.153 203 G HA2 -0.311 3.701 3.960 0.086 0.000 0.252 203 G HA3 -0.311 3.701 3.960 0.086 0.000 0.252 203 G C -0.218 174.632 174.900 -0.083 0.000 0.994 203 G CA 0.683 45.756 45.100 -0.045 0.000 0.698 203 G HN 0.559 nan 8.290 nan 0.000 0.521 204 K N -0.476 119.872 120.400 -0.087 0.000 2.316 204 K HA 0.586 4.957 4.320 0.086 0.000 0.251 204 K C -0.361 176.177 176.600 -0.104 0.000 0.934 204 K CA -1.393 54.842 56.287 -0.088 0.000 0.802 204 K CB 2.183 34.650 32.500 -0.056 0.000 1.171 204 K HN 0.223 nan 8.250 nan 0.000 0.426 205 L N 3.758 124.919 121.223 -0.103 0.000 2.433 205 L HA 0.056 4.448 4.340 0.086 0.000 0.284 205 L C 0.901 177.779 176.870 0.014 0.000 1.120 205 L CA 0.761 55.559 54.840 -0.070 0.000 0.879 205 L CB 0.196 42.216 42.059 -0.065 0.000 1.232 205 L HN 0.428 nan 8.230 nan 0.000 0.454 206 Q N 3.567 123.387 119.800 0.034 0.000 2.391 206 Q HA 0.381 4.772 4.340 0.086 0.000 0.211 206 Q C 0.558 176.736 176.000 0.296 0.000 0.908 206 Q CA 0.613 56.466 55.803 0.083 0.000 0.920 206 Q CB 1.124 29.830 28.738 -0.053 0.000 1.056 206 Q HN 0.769 nan 8.270 nan 0.000 0.523 207 G N 0.180 109.155 108.800 0.291 0.000 2.672 207 G HA2 0.682 4.693 3.960 0.086 0.000 0.292 207 G HA3 0.682 4.693 3.960 0.086 0.000 0.292 207 G C -1.329 173.683 174.900 0.187 0.000 1.375 207 G CA -0.542 44.761 45.100 0.339 0.000 0.890 207 G HN 0.013 nan 8.290 nan 0.000 0.476 208 I N 0.482 121.165 120.570 0.187 0.000 2.545 208 I HA 0.268 4.490 4.170 0.086 0.000 0.292 208 I C -0.050 176.220 176.117 0.255 0.000 1.040 208 I CA -1.129 60.277 61.300 0.176 0.000 1.068 208 I CB 2.523 40.588 38.000 0.109 0.000 1.251 208 I HN 0.153 nan 8.210 nan 0.000 0.424 209 V N 4.865 124.942 119.914 0.272 0.000 2.458 209 V HA -0.012 4.159 4.120 0.086 0.000 0.287 209 V C 0.796 176.960 176.094 0.117 0.000 1.009 209 V CA 0.775 63.203 62.300 0.214 0.000 1.091 209 V CB 0.664 32.617 31.823 0.217 0.000 0.960 209 V HN 0.974 nan 8.190 nan 0.000 0.476 210 S N 5.195 120.856 115.700 -0.065 0.000 3.142 210 S HA 0.352 4.874 4.470 0.086 0.000 0.223 210 S C -0.026 174.650 174.600 0.126 0.000 0.939 210 S CA 0.018 58.300 58.200 0.136 0.000 0.826 210 S CB 0.547 63.812 63.200 0.107 0.000 0.823 210 S HN 0.875 nan 8.310 nan 0.000 0.612 211 W N -0.115 121.006 121.300 -0.299 0.000 2.959 211 W HA 0.624 5.334 4.660 0.084 0.000 0.358 211 W C -0.619 175.706 176.519 -0.322 0.000 1.228 211 W CA -0.500 56.670 57.345 -0.290 0.000 1.183 211 W CB 0.342 29.632 29.460 -0.284 0.000 1.467 211 W HN 0.598 nan 8.180 nan 0.000 0.578 212 G N 0.061 108.890 108.800 0.050 0.000 2.368 212 G HA2 0.382 4.393 3.960 0.086 0.000 0.293 212 G HA3 0.382 4.393 3.960 0.086 0.000 0.293 212 G C -1.934 173.103 174.900 0.229 0.000 1.467 212 G CA -0.491 44.569 45.100 -0.067 0.000 0.804 212 G HN 0.713 nan 8.290 nan 0.000 0.535 213 S N 0.440 116.344 115.700 0.341 0.000 2.400 213 S HA 0.561 5.083 4.470 0.086 0.000 0.295 213 S C 1.273 175.971 174.600 0.164 0.000 1.113 213 S CA 1.446 59.819 58.200 0.289 0.000 1.064 213 S CB -0.446 62.962 63.200 0.348 0.000 0.990 213 S HN 2.542 nan 8.310 nan 0.000 0.502 214 G N 4.027 112.899 108.800 0.120 0.000 2.564 214 G HA2 -0.240 3.771 3.960 0.086 0.000 0.273 214 G HA3 -0.240 3.771 3.960 0.086 0.000 0.273 214 G C -0.290 174.654 174.900 0.074 0.000 1.242 214 G CA 0.012 45.162 45.100 0.082 0.000 0.951 214 G HN 1.244 nan 8.290 nan 0.000 0.564 215 c N -0.638 117.996 118.600 0.056 0.000 2.608 215 c HA 0.839 5.461 4.570 0.086 0.000 0.325 215 c C 1.086 175.204 174.090 0.046 0.000 1.147 215 c CA 0.759 57.117 56.329 0.048 0.000 1.359 215 c CB 0.567 43.097 42.510 0.034 0.000 1.912 215 c HN 2.700 nan 8.230 nan 0.000 0.466 216 A N 1.962 124.816 122.820 0.057 0.000 2.860 216 A HA -0.171 4.200 4.320 0.086 0.000 0.267 216 A C 0.219 177.832 177.584 0.048 0.000 1.421 216 A CA 0.945 53.018 52.037 0.059 0.000 0.831 216 A CB -1.548 17.478 19.000 0.043 0.000 1.041 216 A HN 0.849 nan 8.150 nan 0.000 0.623 217 Q N 0.118 119.946 119.800 0.047 0.000 2.293 217 Q HA 0.311 4.703 4.340 0.086 0.000 0.251 217 Q C 0.433 176.449 176.000 0.025 0.000 0.930 217 Q CA -0.196 55.627 55.803 0.033 0.000 0.893 217 Q CB 0.846 29.605 28.738 0.035 0.000 1.215 217 Q HN 0.604 nan 8.270 nan 0.000 0.425 218 K N 1.788 122.197 120.400 0.015 0.000 2.484 218 K HA -0.137 4.235 4.320 0.086 0.000 0.280 218 K C -0.265 176.323 176.600 -0.020 0.000 1.013 218 K CA 0.675 56.966 56.287 0.007 0.000 1.029 218 K CB 0.015 32.518 32.500 0.004 0.000 0.902 218 K HN 0.682 nan 8.250 nan 0.000 0.481 219 N N 1.639 120.323 118.700 -0.026 0.000 2.828 219 N HA -0.162 4.630 4.740 0.086 0.000 0.248 219 N C -1.215 174.194 175.510 -0.168 0.000 1.044 219 N CA 0.868 53.872 53.050 -0.077 0.000 0.851 219 N CB -0.293 38.148 38.487 -0.078 0.000 1.136 219 N HN 0.502 nan 8.380 nan 0.000 0.572 220 K N 0.089 120.421 120.400 -0.113 0.000 2.762 220 K HA 0.294 4.666 4.320 0.086 0.000 0.180 220 K C -2.550 174.084 176.600 0.057 0.000 1.067 220 K CA -1.249 54.953 56.287 -0.141 0.000 0.973 220 K CB 1.393 33.866 32.500 -0.045 0.000 1.290 220 K HN 0.148 nan 8.250 nan 0.000 0.604 221 P HA 0.070 nan 4.420 nan 0.000 0.274 221 P C 0.432 177.773 177.300 0.069 0.000 1.256 221 P CA -0.218 62.945 63.100 0.105 0.000 0.795 221 P CB 0.760 32.515 31.700 0.091 0.000 1.038 222 G N -0.312 108.491 108.800 0.006 0.000 2.441 222 G HA2 0.380 4.391 3.960 0.086 0.000 0.243 222 G HA3 0.380 4.391 3.960 0.086 0.000 0.243 222 G C -0.464 174.072 174.900 -0.608 0.000 1.281 222 G CA -0.309 44.610 45.100 -0.301 0.000 0.854 222 G HN 0.328 nan 8.290 nan 0.000 0.560 223 V N 2.218 121.456 119.914 -1.127 0.000 2.513 223 V HA 0.489 4.661 4.120 0.086 0.000 0.299 223 V C -0.904 174.412 176.094 -1.298 0.000 1.035 223 V CA -0.650 60.920 62.300 -1.217 0.000 0.889 223 V CB 1.042 31.703 31.823 -1.935 0.000 0.988 223 V HN 0.637 nan 8.190 nan 0.000 0.440 224 Y N 0.605 120.486 120.300 -0.699 0.000 2.477 224 Y HA 0.470 5.070 4.550 0.084 0.000 0.347 224 Y C 0.731 176.332 175.900 -0.499 0.000 0.981 224 Y CA -0.852 56.847 58.100 -0.668 0.000 1.033 224 Y CB 1.962 39.758 38.460 -1.107 0.000 1.245 224 Y HN 0.555 nan 8.280 nan 0.000 0.455 225 T N 2.680 117.205 114.554 -0.049 0.000 2.888 225 T HA 0.046 4.448 4.350 0.086 0.000 0.301 225 T C 0.083 174.922 174.700 0.232 0.000 1.001 225 T CA -0.392 61.760 62.100 0.087 0.000 1.147 225 T CB 0.145 69.049 68.868 0.060 0.000 0.931 225 T HN 0.394 nan 8.240 nan 0.000 0.541 226 K N 3.927 124.555 120.400 0.379 0.000 2.150 226 K HA 0.216 4.588 4.320 0.086 0.000 0.261 226 K C 1.030 177.897 176.600 0.444 0.000 1.127 226 K CA -0.325 56.264 56.287 0.504 0.000 0.989 226 K CB -0.181 32.567 32.500 0.412 0.000 1.475 226 K HN 0.390 nan 8.250 nan 0.000 0.391 227 V N 3.228 123.384 119.914 0.404 0.000 2.469 227 V HA -0.355 3.816 4.120 0.086 0.000 0.251 227 V C 2.335 178.606 176.094 0.294 0.000 1.064 227 V CA 1.900 64.426 62.300 0.377 0.000 1.066 227 V CB -0.975 30.995 31.823 0.245 0.000 0.667 227 V HN 1.006 nan 8.190 nan 0.000 0.461 228 c N 0.573 119.275 118.600 0.170 0.000 2.410 228 c HA -0.123 4.499 4.570 0.086 0.000 0.281 228 c C 2.364 176.470 174.090 0.027 0.000 1.318 228 c CA 0.733 57.109 56.329 0.078 0.000 1.776 228 c CB -1.696 40.828 42.510 0.023 0.000 1.942 228 c HN 0.576 nan 8.230 nan 0.000 0.508 229 N N 0.479 119.149 118.700 -0.049 0.000 2.453 229 N HA -0.035 4.756 4.740 0.086 0.000 0.183 229 N C 0.862 176.120 175.510 -0.421 0.000 1.041 229 N CA 1.257 54.121 53.050 -0.310 0.000 0.900 229 N CB -0.459 37.685 38.487 -0.570 0.000 0.961 229 N HN 0.783 nan 8.380 nan 0.000 0.443 230 Y N -1.196 119.189 120.300 0.141 0.000 2.481 230 Y HA 0.267 4.869 4.550 0.087 0.000 0.247 230 Y C 1.818 177.881 175.900 0.272 0.000 1.151 230 Y CA -0.298 57.954 58.100 0.254 0.000 1.238 230 Y CB 0.191 38.833 38.460 0.303 0.000 1.179 230 Y HN -0.204 nan 8.280 nan 0.000 0.524 231 V N -0.771 119.286 119.914 0.239 0.000 2.332 231 V HA -0.293 3.878 4.120 0.086 0.000 0.248 231 V C 2.137 178.299 176.094 0.114 0.000 1.055 231 V CA 2.414 64.803 62.300 0.149 0.000 1.038 231 V CB -0.649 31.221 31.823 0.079 0.000 0.651 231 V HN 0.362 nan 8.190 nan 0.000 0.450 232 S N -1.321 114.452 115.700 0.121 0.000 2.359 232 S HA -0.270 4.251 4.470 0.086 0.000 0.224 232 S C 1.511 176.188 174.600 0.129 0.000 1.035 232 S CA 1.951 60.208 58.200 0.095 0.000 1.018 232 S CB -0.499 62.754 63.200 0.089 0.000 0.876 232 S HN 0.802 nan 8.310 nan 0.000 0.448 233 W N 2.254 123.587 121.300 0.057 0.000 2.358 233 W HA -0.063 4.648 4.660 0.085 0.000 0.303 233 W C 1.672 178.190 176.519 -0.001 0.000 1.208 233 W CA 0.990 58.369 57.345 0.056 0.000 1.274 233 W CB -0.529 29.035 29.460 0.174 0.000 1.138 233 W HN 0.195 nan 8.180 nan 0.000 0.515 234 I N 0.938 121.447 120.570 -0.101 0.000 2.179 234 I HA -0.358 3.863 4.170 0.086 0.000 0.242 234 I C 2.460 178.310 176.117 -0.445 0.000 1.088 234 I CA 1.873 62.915 61.300 -0.429 0.000 1.357 234 I CB -0.636 37.289 38.000 -0.125 0.000 1.051 234 I HN -0.059 nan 8.210 nan 0.000 0.409 235 K N 0.491 120.749 120.400 -0.237 0.000 2.057 235 K HA -0.253 4.119 4.320 0.086 0.000 0.207 235 K C 2.134 178.583 176.600 -0.253 0.000 1.049 235 K CA 1.890 58.046 56.287 -0.219 0.000 0.931 235 K CB -0.214 32.220 32.500 -0.111 0.000 0.714 235 K HN 0.434 nan 8.250 nan 0.000 0.440 236 Q N 0.301 119.968 119.800 -0.221 0.000 2.172 236 Q HA -0.050 4.341 4.340 0.086 0.000 0.200 236 Q C 1.744 177.575 176.000 -0.282 0.000 0.964 236 Q CA 1.824 57.515 55.803 -0.188 0.000 0.855 236 Q CB -0.646 28.035 28.738 -0.096 0.000 0.918 236 Q HN -0.007 nan 8.270 nan 0.000 0.444 237 T N 1.335 115.602 114.554 -0.478 0.000 2.708 237 T HA -0.060 4.342 4.350 0.086 0.000 0.266 237 T C 1.785 176.135 174.700 -0.582 0.000 1.037 237 T CA 1.526 63.281 62.100 -0.574 0.000 1.146 237 T CB -0.301 67.986 68.868 -0.968 0.000 0.865 237 T HN 0.259 nan 8.240 nan 0.000 0.435 238 I N 1.382 121.484 120.570 -0.780 0.000 2.208 238 I HA -0.207 4.014 4.170 0.086 0.000 0.245 238 I C 2.871 178.788 176.117 -0.333 0.000 1.097 238 I CA 1.119 61.906 61.300 -0.855 0.000 1.363 238 I CB -0.466 36.990 38.000 -0.907 0.000 1.051 238 I HN 0.198 nan 8.210 nan 0.000 0.413 239 A N -0.667 122.002 122.820 -0.251 0.000 2.076 239 A HA -0.146 4.226 4.320 0.086 0.000 0.220 239 A C 2.183 179.728 177.584 -0.065 0.000 1.160 239 A CA 1.954 53.919 52.037 -0.121 0.000 0.653 239 A CB -0.303 18.632 19.000 -0.107 0.000 0.801 239 A HN 0.400 nan 8.150 nan 0.000 0.455 240 S N -0.615 115.040 115.700 -0.076 0.000 2.730 240 S HA 0.237 4.759 4.470 0.086 0.000 0.244 240 S C 0.123 174.740 174.600 0.028 0.000 1.022 240 S CA -0.627 57.560 58.200 -0.022 0.000 1.014 240 S CB 0.009 63.188 63.200 -0.034 0.000 0.963 240 S HN 0.580 nan 8.310 nan 0.000 0.540 241 N N 0.000 118.750 118.700 0.083 0.000 1.763 241 N HA 0.000 4.792 4.740 0.086 0.000 0.220 241 N CA 0.000 53.181 53.050 0.218 0.000 0.885 241 N CB 0.000 38.669 38.487 0.304 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667